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[ CAS No. 4104-35-2 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 4104-35-2
Chemical Structure| 4104-35-2
Chemical Structure| 4104-35-2
Structure of 4104-35-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 4104-35-2 ]

CAS No. :4104-35-2 MDL No. :MFCD27996551
Formula : C8H6ClNO Boiling Point : -
Linear Structure Formula :- InChI Key :ROULTALCAKGXHK-UHFFFAOYSA-N
M.W : 167.59 Pubchem ID :23270274
Synonyms :

Calculated chemistry of [ 4104-35-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.12
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 43.98
TPSA : 26.03 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.38 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.2
Log Po/w (XLOGP3) : 2.73
Log Po/w (WLOGP) : 2.79
Log Po/w (MLOGP) : 2.04
Log Po/w (SILICOS-IT) : 2.99
Consensus Log Po/w : 2.55

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -3.2
Solubility : 0.105 mg/ml ; 0.000625 mol/l
Class : Soluble
Log S (Ali) : -2.93
Solubility : 0.197 mg/ml ; 0.00117 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.91
Solubility : 0.0206 mg/ml ; 0.000123 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.35

Safety of [ 4104-35-2 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 4104-35-2 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Upstream synthesis route of [ 4104-35-2 ]
  • Downstream synthetic route of [ 4104-35-2 ]

[ 4104-35-2 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 18640-60-3 ]
  • [ 4104-35-2 ]
Reference: [1] Organic Letters, 2016, vol. 18, # 19, p. 4990 - 4993
  • 2
  • [ 4127-53-1 ]
  • [ 4104-35-2 ]
Reference: [1] Chemische Berichte, 1903, vol. 36, p. 1624
  • 3
  • [ 577-59-3 ]
  • [ 4104-35-2 ]
Reference: [1] Chemische Berichte, 1903, vol. 36, p. 1624
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